Compound Detail
CHEMBL113102
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Basic Information
| ChEMBL ID | CHEMBL113102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAOXVEKLSJSSHZ-BFHYXJOUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
0.72
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL2051 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Sialidase CHEMBL5189 | IC50 | 7.07 | 7.07 | 84.9 | 1 |
| Neuraminidase CHEMBL3377 | IC50 | 6.76 | 6.76 | 175.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 85.0 | nM | 7.07 | Inhibition of neuraminidase of influenza A | 9873727 |
| Sialidase | IC50 | = | 84.92 | nM | 7.07 | Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbe... | 29141777 |
| Neuraminidase | IC50 | = | 175.0 | nM | 6.76 | Inhibition of neuraminidase of influenza B | 9873727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873727 | 10.1016/s0960-894x(98)00587-3 | Neuraminidase | 2 |
| 29141777 | 10.1016/j.bmcl.2017.11.003 | Sialidase | 1 |
Data from ChEMBL 36 via Core Engine